Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	50440
Common Name:	Benzoylagmatine
Systematic Name:	N-[4-(carbamimidamido)butyl]benzamide
RefMet Name:	Benzoylagmatine
Synonyms:	N-(4-guanidinobutyl)benzamide [PubChem Synonyms]
Exact Mass:	234.1481 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C12H18N4O
InChIKey:	ZRBMNUPECIGKKJ-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Benzamides [C0000178]
SMILES:	c1ccc(cc1)C(=O)NCCCCNC(=N)N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	439689
CHEBI ID:	16270
Plant Metabolite Hub(Pmhub):	MS000017513

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y